Abstract
AbstractLattice dynamics simulation of PbHPO4 and PbDPO4 crystals is performed in paraelectric phase within the semi‐empirical approach. The interpretation of experimental Raman spectra is done using the calculated density of states and the dispersion of mean square displacements of constituent atoms. The ferroelectric phase transition caused by proton–phonon and phonon–phonon interactions. The internal bending mode of PO4 tetrahedral groups may be treated as the probable candidate evoking the appearance of spontaneous polarisation. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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